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# Check if we can use RDKit
skip_if_no_rdkit <- function() {
if (!chents:::rdkit_available) skip("RDKit is not available via reticulate")
}
test_that("We can initialise an object and add information", {
oct <- chent$new("1-octanol", smiles = "CCCCCCCCO", rdkit = FALSE, pubchem = FALSE, chyaml = FALSE)
expect_equal(oct$identifier, c(X1.octanol = "1-octanol")) # The name of the identifier is generated using make.names()
expect_equal(oct$inchikey, structure(NA, source = "user"))
expect_equal(oct$smiles, c(user = "CCCCCCCCO"))
oct$try_pubchem() |>
expect_message("Querying PubChem for name 1-octanol") |>
expect_warning("Overwriting uninitialized InChIKey")
expect_equal(oct$inchikey, structure("KBPLFHHGFOOTCA-UHFFFAOYSA-N", source = "pubchem"))
expect_equal(oct$smiles[["PubChem"]], "CCCCCCCCO")
skip_if_no_rdkit()
oct$get_rdkit() |>
expect_message("Get chemical information from RDKit using user SMILES")
expect_equal(round(oct$mw, 2), structure(130.23, source = "pubchem"))
expect_snapshot(print(oct))
})
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